(4-nitrophenyl)methyl (2S,3R,5R)-3-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C22H19ClN6O5S2 — CID 14520131

About (4-nitrophenyl)methyl (2S,3R,5R)-3-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (2S,3R,5R)-3-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 14520131) has the molecular formula C22H19ClN6O5S2 and a molecular weight of 547.02 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,3R,5R)-3-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (2S,3R,5R)-3-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 14520131
• Molecular Formula: C22H19ClN6O5S2
• Molecular Weight: 547.02 g/mol
• Exact Mass: 546.05
• IUPAC Name: (4-nitrophenyl)methyl (2S,3R,5R)-3-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: C[C@@]1(CSc2nnnn2-c2ccc(Cl)cc2)S[C@@H]2CC(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H19ClN6O5S2/c1-22(12-35-21-24-25-26-28(21)15-8-4-14(23)5-9-15)19(27-17(30)10-18(27)36-22)20(31)34-11-13-2-6-16(7-3-13)29(32)33/h2-9,18-19H,10-12H2,1H3/t18-,19+,22+/m1/s1
• InChIKey: AORMIRDFECWPRM-DXIQSLLYSA-N
• XLogP: 3.49
• TPSA: 133.35 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.02
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,3R,5R)-3-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (2S,3R,5R)-3-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 14520131) is (4-nitrophenyl)methyl (2S,3R,5R)-3-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (2S,3R,5R)-3-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (2S,3R,5R)-3-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@]1(CSc2nnnn2-c2ccc(Cl)cc2)S[C@@H]2CC(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl)methyl (2S,3R,5R)-3-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is AORMIRDFECWPRM-DXIQSLLYSA-N. The full InChI is InChI=1S/C22H19ClN6O5S2/c1-22(12-35-21-24-25-26-28(21)15-8-4-14(23)5-9-15)19(27-17(30)10-18(27)36-22)20(31)34-11-13-2-6-16(7-3-13)29(32)33/h2-9,18-19H,10-12H2,1H3/t18-,19+,22+/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (2S,3R,5R)-3-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

(4-nitrophenyl)methyl (2S,3R,5R)-3-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 547.02 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (2S,3R,5R)-3-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 14520131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).